2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid

C21H16N2O2 — CID 154459870

IUPAC2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid
SMILESO=C(O)c1c(Cn2cnc3ccccc32)cccc1-c1ccccc1
InChIInChI=1S/C21H16N2O2/c24-21(25)20-16(9-6-10-17(20)15-7-2-1-3-8-15)13-23-14-22-18-11-4-5-12-19(18)23/h1-12,14H,13H2,(H,24,25)
InChIKeyQWEMCSNHLSSYBI-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.45
Rot. Bonds4

About 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid

2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid (PubChem CID 154459870) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid
PubChem CID154459870
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid
SMILESO=C(O)c1c(Cn2cnc3ccccc32)cccc1-c1ccccc1
InChIInChI=1S/C21H16N2O2/c24-21(25)20-16(9-6-10-17(20)15-7-2-1-3-8-15)13-23-14-22-18-11-4-5-12-19(18)23/h1-12,14H,13H2,(H,24,25)
InChIKeyQWEMCSNHLSSYBI-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174752260
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5-(benzimidazol-1-ylmethyl)thiophene-2-carboxylic acid
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2-[3-(benzimidazol-1-ylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39147969
3-(benzimidazol-1-ylmethyl)-2-bromoaniline
CID 114048546
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
CID 142633081
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
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CID 66899593

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid (CID 154459870) is 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid is O=C(O)c1c(Cn2cnc3ccccc32)cccc1-c1ccccc1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid?
The InChIKey is QWEMCSNHLSSYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-21(25)20-16(9-6-10-17(20)15-7-2-1-3-8-15)13-23-14-22-18-11-4-5-12-19(18)23/h1-12,14H,13H2,(H,24,25).
What are the key properties of 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid?
2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid has a molecular weight of 328.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid is sourced from PubChem (CID 154459870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).